Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings

Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings

Transition metal silicides are promising materials for improved electronic devices, and this motivates achieving a better understanding of transition metal bonds to silicon. Here we model the ground and excited state bond dissociations of VSi, NbSi, and TaSi using a complete active space (CAS) wave...

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Bibliographic Details
Main Authors: Meagan S. Oakley, Laura Gagliardi, Donald G. Truhlar
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:Molecules
Subjects:
complete-active space self-consistent field
Kohn-Sham density functional theory
perturbation theory
potential energy surfaces
transition metals
Online Access:https://www.mdpi.com/1420-3049/26/10/2881

Internet

https://www.mdpi.com/1420-3049/26/10/2881

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